CID 200712

Pentaerythritol, dibenzenesulfonate

Structural Information

Molecular Formula
C17H20O8S2
SMILES
C1=CC=C(C=C1)S(=O)(=O)OCC(CO)(CO)COS(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H20O8S2/c18-11-17(12-19,13-24-26(20,21)15-7-3-1-4-8-15)14-25-27(22,23)16-9-5-2-6-10-16/h1-10,18-19H,11-14H2
InChIKey
QQBPWEUZTBTTFD-UHFFFAOYSA-N
Compound name
[2-(benzenesulfonyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

416.05997 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.06725 191.6
[M+Na]+ 439.04919 199.3
[M+NH4]+ 434.09379 195.0
[M+K]+ 455.02313 193.4
[M-H]- 415.05269 189.9
[M+Na-2H]- 437.03464 196.1
[M]+ 416.05942 192.9
[M]- 416.06052 192.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe